N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

C33H32ClF4N6O2- — CID 152754326

About N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate

N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 152754326) has the molecular formula C33H32ClF4N6O2- and a molecular weight of 656.10 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 152754326
• Molecular Formula: C33H32ClF4N6O2-
• Molecular Weight: 656.10 g/mol
• Exact Mass: 655.22
• IUPAC Name: N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1cc(C)c(C(c2cc(C(F)(F)F)ccc2Cl)N(C(=O)[O-])c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(C)c1
• InChI: InChI=1S/C33H33ClF4N6O2/c1-19-15-20(2)29(21(3)16-19)30(24-17-22(33(36,37)38)5-7-25(24)34)44(32(45)46)28-9-10-39-31(41-28)40-23-6-8-27(26(35)18-23)43-13-11-42(4)12-14-43/h5-10,15-18,30H,11-14H2,1-4H3,(H,45,46)(H,39,40,41)/p-1
• InChIKey: DMKDRUDLQOXJKK-UHFFFAOYSA-M
• XLogP: 6.65
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.10
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 152754326) is N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is Cc1cc(C)c(C(c2cc(C(F)(F)F)ccc2Cl)N(C(=O)[O-])c2ccnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)n2)c(C)c1.

What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is DMKDRUDLQOXJKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33ClF4N6O2/c1-19-15-20(2)29(21(3)16-19)30(24-17-22(33(36,37)38)5-7-25(24)34)44(32(45)46)28-9-10-39-31(41-28)40-23-6-8-27(26(35)18-23)43-13-11-42(4)12-14-43/h5-10,15-18,30H,11-14H2,1-4H3,(H,45,46)(H,39,40,41)/p-1.

What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 656.10 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methyl]-N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 152754326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).